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An <i>ab initio</i> density functional theory method (DFT) with D3 dispersion corrections (DFT-D3) was employed to study the 64 possible models of the structure of hectorite intercalated with tetramethylammonium (TMA) cations with the aim to find the additional information about the structure for the energetically most suitable mutual arrangement of the TMA cations. The complex analysis of total energies showed small differences among the structural models with the lowest (L model) and the highest (H model) total energy (~50 kJ/mol). The analysis of the calculated vibrational spectrum of the L model of the TMA-H structure was conducted in detail.